@MOLECULE 125327 60 63 1 SMALL USER_CHARGES @ATOM 1 S1 7.3357 0.4612 -5.0340 S 1 noname -0.0334 2 O1 7.6227 1.8131 -5.8202 O.2 1 noname -0.1969 3 O2 8.7134 -0.1940 -4.5859 O.2 1 noname -0.1969 4 C1 6.3765 0.8004 -3.6348 C.2 1 noname 0.0079 5 C2 6.4492 -0.6803 -6.1069 C.3 1 noname 0.0505 6 C3 6.6637 1.9830 -2.8786 C.2 1 noname 0.0121 7 C4 5.3320 -0.1128 -3.2847 C.2 1 noname 0.0121 8 C5 5.8589 2.2746 -1.7348 C.2 1 noname -0.0354 9 C6 4.5476 0.1792 -2.1291 C.2 1 noname -0.0354 10 C7 4.7957 1.3849 -1.3609 C.2 1 noname -0.0184 11 C8 3.9490 1.8361 -0.1994 C.3 1 noname 0.0486 12 C9 2.5348 2.2559 -0.5274 C.2 1 noname -0.0340 13 C10 4.0359 0.8734 1.0153 C.3 1 noname -0.0542 14 C11 1.8338 3.2748 0.1569 C.2 1 noname 0.0108 15 C12 1.8215 1.6737 -1.5875 C.2 1 noname -0.0030 16 N1 0.5561 3.6051 -0.2236 N.2 1 noname -0.2480 17 C13 0.5096 1.9928 -2.0586 C.2 1 noname 0.0105 18 C14 -0.1560 3.0417 -1.2627 C.2 1 noname 0.0580 19 C15 0.1533 1.2063 -3.2380 C.2 1 noname 0.0827 20 N2 -1.4106 3.7237 -1.2151 N.3 1 noname 0.0144 21 N3 1.0231 0.2895 -3.8250 N.2 1 noname -0.2173 22 N4 -1.0645 1.3294 -3.8490 N.2 1 noname -0.2387 23 C16 -2.6764 3.8309 -1.8042 C.2 1 noname 0.0044 24 C17 0.7175 -0.4591 -4.9311 C.2 1 noname 0.0964 25 C18 -1.4234 0.6084 -4.9468 C.2 1 noname 0.0686 26 C19 -3.6988 4.7452 -1.3420 C.2 1 noname 0.0025 27 C20 -3.0233 3.0272 -2.9247 C.2 1 noname 0.0228 28 N5 -0.5260 -0.2740 -5.4705 N.2 1 noname -0.2275 29 N6 1.5916 -1.3279 -5.4573 N.3 1 noname -0.0771 30 C21 -2.7420 0.7769 -5.5506 C.3 1 noname 0.0696 31 N7 -4.9261 4.8039 -1.9968 N.2 1 noname -0.2146 32 C22 -4.2646 3.0795 -3.6020 C.2 1 noname 0.0783 33 C23 -5.2140 4.0079 -3.0931 C.2 1 noname 0.0787 34 F1 -4.5219 2.3234 -4.6289 F 1 noname -0.1465 35 O3 -6.4198 4.1155 -3.6905 O.3 1 noname -0.2346 36 C24 -6.3552 5.0979 -4.7138 C.3 1 noname 0.0441 37 H1 5.8946 -1.3945 -5.4983 H 1 noname 0.0430 38 H2 5.7553 -0.1229 -6.7360 H 1 noname 0.0430 39 H3 7.1611 -1.2147 -6.7360 H 1 noname 0.0430 40 H4 7.4780 2.6475 -3.1677 H 1 noname 0.0638 41 H5 5.1395 -1.0048 -3.8808 H 1 noname 0.0638 42 H6 6.0554 3.1728 -1.1494 H 1 noname 0.0626 43 H7 3.7616 -0.5161 -1.8342 H 1 noname 0.0626 44 H8 4.4094 2.7884 0.0636 H 1 noname 0.0399 45 H9 4.0107 -0.1581 0.6640 H 1 noname 0.0240 46 H10 4.9666 1.0512 1.5540 H 1 noname 0.0240 47 H11 3.1912 1.0512 1.6810 H 1 noname 0.0240 48 H12 2.2850 3.8137 0.9901 H 1 noname 0.0843 49 H13 2.3511 0.8763 -2.1087 H 1 noname 0.0635 50 H14 -1.3972 4.4004 -0.4654 H 1 noname 0.1358 51 H15 -3.5417 5.4011 -0.4857 H 1 noname 0.0857 52 H16 -2.2818 2.3177 -3.2920 H 1 noname 0.0672 53 H17 1.3044 -2.2756 -5.6556 H 1 noname 0.1273 54 H18 2.5376 -1.0348 -5.6556 H 1 noname 0.1273 55 H19 -3.4916 0.8727 -4.7652 H 1 noname 0.0312 56 H20 -2.7465 1.6747 -6.1687 H 1 noname 0.0312 57 H21 -2.9721 -0.0909 -6.1687 H 1 noname 0.0312 58 H22 -6.2937 4.6072 -5.6852 H 1 noname 0.0535 59 H23 -7.2492 5.7203 -4.6770 H 1 noname 0.0535 60 H24 -5.4728 5.7203 -4.5647 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 11 10 1 12 11 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 2 35 31 33 2 36 32 34 1 37 32 33 1 38 33 35 1 39 35 36 1 40 5 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 7 41 1 45 8 42 1 46 9 43 1 47 11 44 1 48 13 45 1 49 13 46 1 50 13 47 1 51 14 48 1 52 15 49 1 53 20 50 1 54 26 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 30 57 1 61 36 58 1 62 36 59 1 63 36 60 1 @SUBSTRUCTURE 1 noname 1